ArticleThe journal of physical chemistry. B2013
Systematic improvement of a classical molecular model of water.
Article in The journal of physical chemistry. B, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 105 papers.
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Who cites it
105 citing papers in PubMed.
- Energy landscape statistics and thermodynamics of a machine-learned model of water.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Direct observation of liquid-liquid phase coexistence in deeply supercooled water using an accurate polarizable multipole model.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- A Simple, Polarizable, Rigid, 3-Point Water Model Using the Direct Polarization Approximation.Journal of chemical theory and computation · 2025Article
- Insights from the Absorption Coefficient for the Development of Polarizable (Multipole) Force Fields.Molecules (Basel, Switzerland) · 2025Article
- Reversible molecular simulation for training classical and machine-learning force fields.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Automated Refinement of Property-Specific Polarizable Gaussian Multipole Water Models Using Bayesian Black-Box Optimization.Journal of chemical theory and computation · 2025Article
- Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field.The journal of physical chemistry letters · 2025Article
- Classical Models of Hydroxide for Proton Hopping Simulations.The journal of physical chemistry. B · 2024Article
- Host-Guest Binding Free Energies à la Carte: An Automated OneOPES Protocol.Journal of chemical theory and computation · 2024Article
- Revised 4-Point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ.Journal of chemical theory and computation · 2024Article
- Simple and Accurate One-Body Energy and Dipole Moment Surfaces for Water and Beyond.The journal of physical chemistry letters · 2024Article
- The role of charge in microdroplet redox chemistry.Nature communications · 2024Article
- A Fast, Convenient, Polarizable Electrostatic Model for Molecular Dynamics.Journal of chemical theory and computation · 2024Article
- Tuning Potential Functions to Host-Guest Binding Data.Journal of chemical theory and computation · 2024Article
- The heterogeneity of aqueous solutions: the current situation in the context of experiment and theory.Frontiers in chemistry · 2024Review
- Realistic phase diagram of water from "first principles" data-driven quantum simulations.Nature communications · 2023Article
- Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization.Journal of chemical theory and computation · 2023Article
- M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains.Molecular physics · 2023Article
- Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set.Journal of chemical theory and computation · 2022Article
- Multiple insights call for revision of modern thermodynamic models to account for structural fluctuations in water.AIChE journal. American Institute of Chemical Engineers · 2022Article
45 more citing papers are in PubMed but not listed here.
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Authors and funding
8 authors.
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Abstract
We report the iAMOEBA ("inexpensive AMOEBA") classical polarizable water model. The iAMOEBA model uses a direct approximation to describe electronic polarizability, in which the induced dipoles are determined directly from the permanent multipole electric fields and do not interact with one another. The direct approximation reduces the computational cost relative to a fully self-consistent polarizable model such as AMOEBA. The model is parameterized using ForceBalance, a systematic optimization method that simultaneously utilizes training data from experimental measurements and high-level ab initio calculations. We show that iAMOEBA is a highly accurate model for water in the solid, liquid, and gas phases, with the ability to fully capture the effects of electronic polarization and predict a comprehensive set of water properties beyond the training data set including the phase diagram. The increased accuracy of iAMOEBA over the fully polarizable AMOEBA model demonstrates ForceBalance as a method that allows the researcher to systematically improve empirical models by efficiently utilizing the available data.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.